methyl 2-[4-[[(3,5-dimethoxybenzoyl)amino]carbamothioylamino]phenyl]acetate

C19H21N3O5S — CID 4014323

IUPACmethyl 2-[4-[[(3,5-dimethoxybenzoyl)amino]carbamothioylamino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)NNC(=O)c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C19H21N3O5S/c1-25-15-9-13(10-16(11-15)26-2)18(24)21-22-19(28)20-14-6-4-12(5-7-14)8-17(23)27-3/h4-7,9-11H,8H2,1-3H3,(H,21,24)(H2,20,22,28)
InChIKeyDJEIVAPODJRBEE-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.05
Rot. Bonds6

About methyl 2-[4-[[(3,5-dimethoxybenzoyl)amino]carbamothioylamino]phenyl]acetate

methyl 2-[4-[[(3,5-dimethoxybenzoyl)amino]carbamothioylamino]phenyl]acetate (PubChem CID 4014323) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is methyl 2-[4-[[(3,5-dimethoxybenzoyl)amino]carbamothioylamino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[(3,5-dimethoxybenzoyl)amino]carbamothioylamino]phenyl]acetate
PubChem CID4014323
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Namemethyl 2-[4-[[(3,5-dimethoxybenzoyl)amino]carbamothioylamino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)NNC(=O)c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C19H21N3O5S/c1-25-15-9-13(10-16(11-15)26-2)18(24)21-22-19(28)20-14-6-4-12(5-7-14)8-17(23)27-3/h4-7,9-11H,8H2,1-3H3,(H,21,24)(H2,20,22,28)
InChIKeyDJEIVAPODJRBEE-UHFFFAOYSA-N
XLogP2.05
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethoxyphenyl)-3-[(4-methoxybenzoyl)amino]thiourea
CID 5174149
methyl 2-[4-[[(2,2-diphenylacetyl)amino]carbamothioylamino]phenyl]acetate
CID 3878777
1-[(3,4-dichlorobenzoyl)amino]-3-(3,5-dimethoxyphenyl)thiourea
CID 4535259
1-[(4-ethoxy-3-methoxybenzoyl)amino]-3-(4-ethylphenyl)thiourea
CID 8683261
methyl 2-[4-(4-methoxyanilino)phenyl]acetate
CID 82535736
N-(4-acetamidophenyl)-3-[2-(3,5-dimethoxybenzoyl)hydrazinyl]but-3-enamide
CID 4163114
1-(4-bromophenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea
CID 12511424
2-(4-methoxyphenyl)-N-(4-methylphenyl)acetamide;methyl 2-(4-methoxyphenyl)acetate
CID 161099806
3,5-dimethoxy-N'-[4-(methylsulfanylmethyl)benzoyl]benzohydrazide
CID 7479678
methyl 2-[4-[(2-cyanoacetyl)amino]phenyl]acetate
CID 83290938
methyl 2-[4-(cycloheptylcarbamothioylamino)phenyl]acetate
CID 943661
3,5-dimethoxy-N-(4-phenylmethoxyphenyl)benzamide
CID 2791610

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(3,5-dimethoxybenzoyl)amino]carbamothioylamino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[(3,5-dimethoxybenzoyl)amino]carbamothioylamino]phenyl]acetate (CID 4014323) is methyl 2-[4-[[(3,5-dimethoxybenzoyl)amino]carbamothioylamino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[(3,5-dimethoxybenzoyl)amino]carbamothioylamino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[(3,5-dimethoxybenzoyl)amino]carbamothioylamino]phenyl]acetate is COC(=O)Cc1ccc(NC(=S)NNC(=O)c2cc(OC)cc(OC)c2)cc1.
What is the InChIKey of methyl 2-[4-[[(3,5-dimethoxybenzoyl)amino]carbamothioylamino]phenyl]acetate?
The InChIKey is DJEIVAPODJRBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-25-15-9-13(10-16(11-15)26-2)18(24)21-22-19(28)20-14-6-4-12(5-7-14)8-17(23)27-3/h4-7,9-11H,8H2,1-3H3,(H,21,24)(H2,20,22,28).
What are the key properties of methyl 2-[4-[[(3,5-dimethoxybenzoyl)amino]carbamothioylamino]phenyl]acetate?
methyl 2-[4-[[(3,5-dimethoxybenzoyl)amino]carbamothioylamino]phenyl]acetate has a molecular weight of 403.46 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(3,5-dimethoxybenzoyl)amino]carbamothioylamino]phenyl]acetate is sourced from PubChem (CID 4014323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).